5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 130187
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: CC(=CCc1c(cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)O)C
• Canonical SMILES: CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C
• InChI: InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
• InChIKey: KIMDVVKVNNSHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: wighteone
• Synonyms: 6-isopentenylgenistein; 6-prenyl-5,7,4'-trihydroxyisoflavone; Wighteone; Erythrinin B; Wighteone

Database IDs

• CAS Number: 51225-30-0
• PubChem SID: 162224471
• PubChem CID: 5281814
• CHEMBL: 393222
• Wikipedia Title: Wighteone

CALCULATED PROPERTIES

• Acid pKa: 6.3612733
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.7496905
• LogD (pH = 7.4): 3.6564364
• Log P: 4.8054395
• Molar Refractivity: 95.9257 cm^3
• Polarizability: 36.046574 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0